Ruberythric acid
PubChem CID: 92101
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| Compound Synonyms | Ruberythric acid, 152-84-1, Rubianic acid, Alizarin primeveroside, Rubierythric acid, CCRIS 4531, EINECS 205-808-9, UNII-4360A2Y7JD, BRN 0071586, RUBIAN, 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, 4360A2Y7JD, RUBERYTHRINIC ACID, RUBERYTHRIC ACID [MI], beta-D-1-Hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosylglucopyranoside, 1-Hydroxy-2-[(6-o-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]anthraquinone, Glucopyranoside, 1-hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-, beta-D-, 1-Hydroxy-2-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)anthraquinone, 1-HYDROXY-2-ANTHRAQUINONYL 6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE, 1-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione, 1-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyanthracene-9,10-dione, SCHEMBL2135802, DTXSID701026553, 1-hydroxy-2-anthraquinonyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside, AKOS040735719, FR66249, NS00041336, beta-2-Alizarin primeveroside, Rubian, Rubianic acid, Q733425, Ruberythric acid (Alizarin-2-beta-D-primeveroside), 205-808-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))Occcccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O13 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCGGSVAWTYHZBI-CVQRFVFPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.44 |
| Logs | -3.672 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.034 |
| Synonyms | ruberythric acid |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Ruberythric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.320298210526317 |
| Inchi | InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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